SID858521

ID: ALA1405797

Chembl Id: CHEMBL1405797

PubChem CID: 2789307

Max Phase: Preclinical

Molecular Formula: C13H12ClN3O

Molecular Weight: 225.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.c1coc(CNc2ncnc3ccccc23)c1

Standard InChI:  InChI=1S/C13H11N3O.ClH/c1-2-6-12-11(5-1)13(16-9-15-12)14-8-10-4-3-7-17-10;/h1-7,9H,8H2,(H,14,15,16);1H

Standard InChI Key:  GZHXEOGSBOAFGK-UHFFFAOYSA-N

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMN1 Tchem Survival motor neuron protein (34246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha trans-inducing protein (VP16) (945 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 225.25Molecular Weight (Monoisotopic): 225.0902AlogP: 2.83#Rotatable Bonds: 3
Polar Surface Area: 50.95Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.81CX LogP: 2.28CX LogD: 2.28
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.74Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 
2. Maková B,Mik V,Lišková B,Gonzalez G,Vítek D,Medvedíková M,Monfort B,Ručilová V,Kadlecová A,Khirsariya P,Gándara Barreiro Z,Havlíček L,Zatloukal M,Soural M,Paruch K,D'Autréaux B,Hajdúch M,Strnad M,Voller J.  (2021)  Cytoprotective activities of kinetin purine isosteres.,  33  [PMID:33497938] [10.1016/j.bmc.2021.115993]